[(2S,4R)-4-amino-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 309087
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: N1([C@@H](C[C@H](C1)N)CO)C
• Canonical SMILES: CN1C[C@@H](C[C@H]1CO)N
• InChI: InChI=1S/C6H14N2O/c1-8-3-5(7)2-6(8)4-9/h5-6,9H,2-4,7H2,1H3/t5-,6+/m1/s1
• InChIKey: FHDKMBDQMNUHAC-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-amino-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-amino-1-methylpyrrolidin-2-yl]methanol
• Synonyms: [(2S,4R)-4-amino-1-methyl-2-pyrrolidinyl]methanol

Database IDs

• CAS Number: 1256636-31-3
• MDL Number: MFCD18381894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.6750007
• LogD (pH = 7.4): -3.4778743
• Log P: -1.2889475
• Molar Refractivity: 36.467 cm^3
• Polarizability: 14.724356 Å^3
• Polar Surface Area: 49.49 Å^2